ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate

C34H47ClN6O11S — CID 167599622

IUPACethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](OC(=O)OC(C)(C)C)[C@@H]1C)c1csc(C)n1
InChIInChI=1S/C34H47ClN6O11S/c1-13-46-27(42)23(19-15-53-18(3)37-19)47-14-20-17(2)22(49-31(45)52-34(10,11)12)26(48-20)40-16-36-21-24(40)38-28(35)39-25(21)41(29(43)50-32(4,5)6)30(44)51-33(7,8)9/h15-17,20,22-23,26H,13-14H2,1-12H3/t17-,20-,22-,23?,26-/m1/s1
InChIKeySEAFTYFMSDNZDD-WFOVMRMWSA-N
MW783.30 g/mol
LogP7.10
Rot. Bonds9

About ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate

ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 167599622) has the molecular formula C34H47ClN6O11S and a molecular weight of 783.30 g/mol. Its IUPAC name is ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate
PubChem CID167599622
Molecular FormulaC34H47ClN6O11S
Molecular Weight783.30 g/mol
Exact Mass782.27
IUPAC Nameethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](OC(=O)OC(C)(C)C)[C@@H]1C)c1csc(C)n1
InChIInChI=1S/C34H47ClN6O11S/c1-13-46-27(42)23(19-15-53-18(3)37-19)47-14-20-17(2)22(49-31(45)52-34(10,11)12)26(48-20)40-16-36-21-24(40)38-28(35)39-25(21)41(29(43)50-32(4,5)6)30(44)51-33(7,8)9/h15-17,20,22-23,26H,13-14H2,1-12H3/t17-,20-,22-,23?,26-/m1/s1
InChIKeySEAFTYFMSDNZDD-WFOVMRMWSA-N
XLogP7.10
TPSA192.62 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.30
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate with MolForge

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Related Compounds

ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338148
[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
CID 135156838
diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
CID 134326671
ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate
CID 167554540
tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134338223
2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetic acid
CID 134338224
tert-butyl N-[2-chloro-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135194334
tert-butyl N-[9-[(2R,3R,4S,5S)-3-azido-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-chloropurin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134338156
ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 134338208
CID 118478703
CID 118478703
diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
CID 135156905
methyl 2-[[(3aR,4R,6R,6aR)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-phosphorosooxyacetate
CID 126586570

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate (CID 167599622) is ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate is CCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](OC(=O)OC(C)(C)C)[C@@H]1C)c1csc(C)n1.
What is the InChIKey of ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is SEAFTYFMSDNZDD-WFOVMRMWSA-N. The full InChI is InChI=1S/C34H47ClN6O11S/c1-13-46-27(42)23(19-15-53-18(3)37-19)47-14-20-17(2)22(49-31(45)52-34(10,11)12)26(48-20)40-16-36-21-24(40)38-28(35)39-25(21)41(29(43)50-32(4,5)6)30(44)51-33(7,8)9/h15-17,20,22-23,26H,13-14H2,1-12H3/t17-,20-,22-,23?,26-/m1/s1.
What are the key properties of ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate?
ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 783.30 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 167599622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).